A CNDO CI Study of the Electronic Structure of Nitrome Thane
- 1 December 1968
- journal article
- research article
- Published by Taylor & Francis in Spectroscopy Letters
- Vol. 1 (12), 407-411
- https://doi.org/10.1080/00387016808049999
Abstract
Molecular orbital calculations in the well-known CNDO/2 approximation [1–5] have been carried out for a number of polyatomic molecules, with generally good agreement for bond lengths, bond angles, bending force constants and dipole moments, but the original parametrization has not given satisfactory energy results. J. Del Bene and H. H. Jaffé [6–7] suggested therefore on the basis of spectroscopic calculations a number of changes in the parametrizationKeywords
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